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Information card for entry 4111850
Preview
| Coordinates | 4111850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H56 B2 Fe N4 Na2 O6 |
|---|---|
| Calculated formula | C32 H56 B2 Fe N4 Na2 O6 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B](C)(C)n1nccc1)[c]1([cH]5[cH]6[cH]7[cH]81)[B](C)(C)n1nccc1.[Na+].[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C |
| Title of publication | A Joint Experimental and Theoretical Study of Cation-π Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+) |
| Authors of publication | Alireza Haghiri Ilkhechi; Jose M. Mercero; Iñaki Silanes; Michael Bolte; Matthias Scheibitz; Hans-Wolfram Lerner; Jesus M. Ugalde; Matthias Wagner |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 10656 - 10666 |
| a | 15.584 ± 0.003 Å |
| b | 32.374 ± 0.004 Å |
| c | 15.4767 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7808 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1884 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178889 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18. |
4111850.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4111850.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111850.cif |
| 63462 | 2012-08-01 | cif/ Adding structures of 4111850 via cif-deposit CGI script. |
4111850.cif |
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